2-(3,4-dimethoxyphenyl)ethyl-[2-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2-oxoethyl]-methylazanium

C21H34N3O5+ — CID 8682128

IUPAC2-(3,4-dimethoxyphenyl)ethyl-[2-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2-oxoethyl]-methylazanium
SMILESCCOC(=O)N1CCC(NC(=O)C[NH+](C)CCc2ccc(OC)c(OC)c2)CC1
InChIInChI=1S/C21H33N3O5/c1-5-29-21(26)24-12-9-17(10-13-24)22-20(25)15-23(2)11-8-16-6-7-18(27-3)19(14-16)28-4/h6-7,14,17H,5,8-13,15H2,1-4H3,(H,22,25)/p+1
InChIKeyQYXPCOHTOIWQAX-UHFFFAOYSA-O
MW408.52 g/mol
LogP0.50
Rot. Bonds9

About 2-(3,4-dimethoxyphenyl)ethyl-[2-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2-oxoethyl]-methylazanium

2-(3,4-dimethoxyphenyl)ethyl-[2-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2-oxoethyl]-methylazanium (PubChem CID 8682128) has the molecular formula C21H34N3O5+ and a molecular weight of 408.52 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)ethyl-[2-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)ethyl-[2-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2-oxoethyl]-methylazanium
PubChem CID8682128
Molecular FormulaC21H34N3O5+
Molecular Weight408.52 g/mol
Exact Mass408.25
IUPAC Name2-(3,4-dimethoxyphenyl)ethyl-[2-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2-oxoethyl]-methylazanium
SMILESCCOC(=O)N1CCC(NC(=O)C[NH+](C)CCc2ccc(OC)c(OC)c2)CC1
InChIInChI=1S/C21H33N3O5/c1-5-29-21(26)24-12-9-17(10-13-24)22-20(25)15-23(2)11-8-16-6-7-18(27-3)19(14-16)28-4/h6-7,14,17H,5,8-13,15H2,1-4H3,(H,22,25)/p+1
InChIKeyQYXPCOHTOIWQAX-UHFFFAOYSA-O
XLogP0.50
TPSA81.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-(3,4-dimethoxyphenyl)ethyl-[2-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2-oxoethyl]-methylazanium with MolForge

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Related Compounds

ethyl 4-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111024993
[2-(cyclopentylcarbamoylamino)-2-oxoethyl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium
CID 8583890
N-(1-acetylpiperidin-4-yl)-3-(3,4-dimethoxyphenyl)propanamide
CID 51203874
2-chloroethyl 4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]piperidine-1-carboxylate
CID 108563121
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium
CID 8583964
N-[1-[3-(4-ethoxy-3-methoxyphenyl)propanoyl]piperidin-4-yl]propanamide
CID 108556122
N-[1-[3-(3,4-dimethoxyphenyl)propanoyl]piperidin-4-yl]-2-phenylacetamide
CID 108551307
(5-chlorothiophen-2-yl)methyl-[2-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2-oxoethyl]-methylazanium
CID 8787229
[2-(cyclopropylcarbamoylamino)-2-oxoethyl]-[(3,4-dimethoxyphenyl)methyl]-methylazanium
CID 9058327
ethyl 4-[[6-[(3,4-dimethoxyphenyl)methyl]-6-azaspiro[2.5]octane-2-carbonyl]amino]piperidine-1-carboxylate
CID 45168562
N-[1-[3-(3,4-dimethoxyphenyl)propanoyl]piperidin-4-yl]-3-methylbutanamide
CID 108549572
N-[1-(2-cyanoacetyl)piperidin-4-yl]-3-(3,4-dimethoxyphenyl)propanamide
CID 108556445

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)ethyl-[2-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2-oxoethyl]-methylazanium?
The IUPAC name of 2-(3,4-dimethoxyphenyl)ethyl-[2-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2-oxoethyl]-methylazanium (CID 8682128) is 2-(3,4-dimethoxyphenyl)ethyl-[2-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2-oxoethyl]-methylazanium.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)ethyl-[2-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2-oxoethyl]-methylazanium?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)ethyl-[2-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2-oxoethyl]-methylazanium is CCOC(=O)N1CCC(NC(=O)C[NH+](C)CCc2ccc(OC)c(OC)c2)CC1.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)ethyl-[2-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2-oxoethyl]-methylazanium?
The InChIKey is QYXPCOHTOIWQAX-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H33N3O5/c1-5-29-21(26)24-12-9-17(10-13-24)22-20(25)15-23(2)11-8-16-6-7-18(27-3)19(14-16)28-4/h6-7,14,17H,5,8-13,15H2,1-4H3,(H,22,25)/p+1.
What are the key properties of 2-(3,4-dimethoxyphenyl)ethyl-[2-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2-oxoethyl]-methylazanium?
2-(3,4-dimethoxyphenyl)ethyl-[2-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2-oxoethyl]-methylazanium has a molecular weight of 408.52 g/mol, XLogP of 0.50, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)ethyl-[2-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2-oxoethyl]-methylazanium is sourced from PubChem (CID 8682128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).